#ifndef HEADER_H
#define HEADER_H

#define SQRT3        1.73205080756888
#define SQRT6        2.44948974278318
#define SQRT10       3.16227766016838
#define SQRT15       3.87298334620742
#define AUI          1.889644746

#define TABLESIZE    103

#define MAXCOL       100

#define MAXATOM      2000

#define MAXSIZE      10000

typedef struct
		{
		int orb_of_e;
		double VSIP;
		double exp;
		double exp2[2];
		double coef2[2];
		} single_orb;
			


typedef struct
		{
		char symbol[3];
		int  valence_electron; 
		single_orb orb[4];
		} atom_parameter;

atom_parameter table[TABLESIZE];
atom_parameter *period=table-1;
		
typedef struct
		{
		int atomtype;
		double x;
		double y;
		double z;
		} atom;

atom molecule[MAXATOM];

double hmat[MAXSIZE][MAXSIZE],smat[MAXSIZE][MAXSIZE];

int no_atoms;

int no_orbitals;

#endif
